@MOLECULE DB04838 44 45 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8769 0.4304 -0.8024 O.2 1 noname -0.2415 2 C1 -1.5351 -0.3037 0.1499 C.2 1 noname 0.1584 3 O2 -2.4130 -0.7569 1.1593 O.3 1 noname -0.1951 4 C2 -0.1117 -0.8247 0.3690 C.3 1 noname 0.1646 5 C3 -3.7624 -0.2933 0.9350 C.3 1 noname 0.0682 6 O3 -0.1143 -2.2129 0.7392 O.3 1 noname -0.3778 7 C4 0.6361 -0.5157 -0.8707 C.2 1 noname -0.0383 8 C5 -4.5117 -0.8139 -0.3767 C.3 1 noname -0.0209 9 C6 -4.4110 -0.6821 2.3041 C.3 1 noname -0.0234 10 C7 0.7663 -1.4794 -1.9371 C.2 1 noname -0.0463 11 C8 1.2032 0.8064 -0.9835 C.2 1 noname -0.0463 12 C9 -5.9557 -1.3522 -0.1859 C.3 1 noname -0.0326 13 C10 -5.1359 -2.0558 2.2969 C.3 1 noname -0.0413 14 C11 1.4779 -1.1187 -3.1161 C.2 1 noname -0.0577 15 C12 1.9066 1.1683 -2.1642 C.2 1 noname -0.0577 16 C13 -6.1312 -2.2411 1.0959 C.3 1 noname -0.0453 17 C14 -6.3691 -2.1530 -1.4223 C.3 1 noname -0.0598 18 C15 -6.8486 -0.1262 0.0154 C.3 1 noname -0.0598 19 C16 -5.8880 -2.2425 3.6161 C.3 1 noname -0.0624 20 C17 2.0358 0.1980 -3.2099 C.2 1 noname -0.0609 21 H1 0.4168 -0.3899 1.2174 H 1 noname 0.0762 22 H2 -3.7248 0.7738 0.7161 H 1 noname 0.0610 23 H3 -0.1144 -2.2889 1.6962 H 1 noname 0.2116 24 H4 -4.6258 0.0588 -1.0197 H 1 noname 0.0298 25 H5 -3.9402 -1.6751 -0.7231 H 1 noname 0.0298 26 H6 -3.5843 -0.7899 3.0063 H 1 noname 0.0296 27 H7 -5.1886 0.0594 2.4875 H 1 noname 0.0296 28 H8 0.3294 -2.4744 -1.8526 H 1 noname 0.0626 29 H9 1.1002 1.5319 -0.1765 H 1 noname 0.0626 30 H10 -4.3602 -2.8156 2.2017 H 1 noname 0.0301 31 H11 1.5932 -1.8353 -3.9293 H 1 noname 0.0622 32 H12 2.3363 2.1649 -2.2653 H 1 noname 0.0622 33 H13 -7.1043 -1.9575 1.4971 H 1 noname 0.0275 34 H14 -5.9604 -3.2606 0.7501 H 1 noname 0.0275 35 H15 -6.2967 -3.2188 -1.2058 H 1 noname 0.0236 36 H16 -7.3966 -1.9054 -1.6889 H 1 noname 0.0236 37 H17 -5.7084 -1.9054 -2.2532 H 1 noname 0.0236 38 H18 -6.9811 0.0557 1.0819 H 1 noname 0.0236 39 H19 -6.3810 0.7435 -0.4462 H 1 noname 0.0236 40 H20 -7.8199 -0.3043 -0.4462 H 1 noname 0.0236 41 H21 -6.0045 -3.3068 3.8204 H 1 noname 0.0233 42 H22 -5.3245 -1.7768 4.4247 H 1 noname 0.0233 43 H23 -6.8708 -1.7768 3.5431 H 1 noname 0.0233 44 H24 2.5805 0.4727 -4.1132 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 7 10 2 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 11 15 2 15 12 16 1 16 12 17 1 17 12 18 1 18 13 19 1 19 13 16 1 20 14 20 2 21 15 20 1 22 4 21 1 23 5 22 1 24 6 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 11 29 1 31 13 30 1 32 14 31 1 33 15 32 1 34 16 33 1 35 16 34 1 36 17 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 18 40 1 42 19 41 1 43 19 42 1 44 19 43 1 45 20 44 1 @SUBSTRUCTURE 1 noname 1